2-(1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 119785
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: c1(C2N3CC4(C(=O)C(CN2C4)(C3)C)C)c[nH]c2c1cccc2
• Canonical SMILES: O=C1C2(C)CN3CC1(C)CN(C2)C3c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N3O/c1-17-8-20-10-18(2,16(17)22)11-21(9-17)15(20)13-7-19-14-6-4-3-5-12(13)14/h3-7,15,19H,8-11H2,1-2H3
• InChIKey: YFBNTNXPUSHROV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: 2-(1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• Synonyms: (1R,3S,5r,7r)-2-(1H-indol-3-yl)-5,7-dimethyl-1,3-diazaadamantan-6-one

Database IDs

• PubChem SID: 162107913
• PubChem CID: 64580

CALCULATED PROPERTIES

• Acid pKa: 15.722752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.953142
• LogD (pH = 7.4): 2.9605021
• Log P: 3.0145035
• Molar Refractivity: 86.0971 cm^3
• Polarizability: 34.91516 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true